haddocking / molmod-data
Data files for the molecular modelling course
☆11Updated 7 months ago
Related projects: ⓘ
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- ☆27Updated 4 months ago
- Cloud-based molecular docking for everyone☆9Updated 2 months ago
- Personal Notes☆23Updated 3 weeks ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆20Updated 9 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆10Updated 2 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆13Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- A unified and modular interface to homology modelling software☆10Updated 11 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated last year
- An MPI based parallel implementation of Autodock Vina☆16Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆15Updated 5 years ago
- Graph-based community clustering approach to extract protein domains from a predicted aligned error matrix☆32Updated 2 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆14Updated 3 years ago
- RosettaDesign using PyRosetta☆27Updated 5 years ago
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆50Updated 7 months ago
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆34Updated this week
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆16Updated 4 years ago
- ☆26Updated 3 years ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆25Updated 3 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 9 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆22Updated 5 months ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆21Updated 11 months ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 7 months ago
- ☆19Updated 2 years ago
- PyPEF – Pythonic Protein Engineering Framework☆20Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆23Updated this week
- ☆13Updated last year
- Functions to scrape GPCR data from the web.☆16Updated 2 years ago
- Contact map analysis for biomolecules; based on MDTraj☆40Updated 2 months ago